2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone

C21H21F6N7OS — CID 90480049

About 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone (PubChem CID 90480049) has the molecular formula C21H21F6N7OS and a molecular weight of 533.50 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
• PubChem CID: 90480049
• Molecular Formula: C21H21F6N7OS
• Molecular Weight: 533.50 g/mol
• Exact Mass: 533.14
• IUPAC Name: 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
• SMILES: Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3ccc(C(F)(F)F)nc3)C[C@H]2C)n1
• InChI: InChI=1S/C21H21F6N7OS/c1-11-9-32(6-7-33(11)16(35)10-34-13(3)29-12(2)31-34)18-17(30-19(36-18)21(25,26)27)14-4-5-15(28-8-14)20(22,23)24/h4-5,8,11H,6-7,9-10H2,1-3H3/t11-/m1/s1
• InChIKey: DTKBGGWOJWTTBQ-LLVKDONJSA-N
• XLogP: 4.19
• TPSA: 80.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone?

The IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone (CID 90480049) is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone is Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3ccc(C(F)(F)F)nc3)C[C@H]2C)n1.

What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone?

The InChIKey is DTKBGGWOJWTTBQ-LLVKDONJSA-N. The full InChI is InChI=1S/C21H21F6N7OS/c1-11-9-32(6-7-33(11)16(35)10-34-13(3)29-12(2)31-34)18-17(30-19(36-18)21(25,26)27)14-4-5-15(28-8-14)20(22,23)24/h4-5,8,11H,6-7,9-10H2,1-3H3/t11-/m1/s1.

What are the key properties of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone?

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone has a molecular weight of 533.50 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[2-(trifluoromethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90480049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).